1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea

C31H32N6O3S — CID 71137705

About 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea

1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea (PubChem CID 71137705) has the molecular formula C31H32N6O3S and a molecular weight of 568.70 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
• PubChem CID: 71137705
• Molecular Formula: C31H32N6O3S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.23
• IUPAC Name: 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
• SMILES: CCCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3cccc4scnc34)C[C@@H]21
• InChI: InChI=1S/C31H32N6O3S/c1-2-16-35(31(40)32-17-22-10-5-3-6-11-22)36-20-27(38)37-26(36)19-34(30(39)29(37)23-12-7-4-8-13-23)18-24-14-9-15-25-28(24)33-21-41-25/h3-15,21,26,29H,2,16-20H2,1H3,(H,32,40)/t26-,29+/m1/s1
• InChIKey: ZXYOQRRZKZWKPG-UHSQPCAPSA-N
• XLogP: 4.39
• TPSA: 89.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?

The IUPAC name of 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea (CID 71137705) is 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea.

What is the SMILES notation for 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?

The canonical SMILES for 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea is CCCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3cccc4scnc34)C[C@@H]21.

What is the InChIKey of 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?

The InChIKey is ZXYOQRRZKZWKPG-UHSQPCAPSA-N. The full InChI is InChI=1S/C31H32N6O3S/c1-2-16-35(31(40)32-17-22-10-5-3-6-11-22)36-20-27(38)37-26(36)19-34(30(39)29(37)23-12-7-4-8-13-23)18-24-14-9-15-25-28(24)33-21-41-25/h3-15,21,26,29H,2,16-20H2,1H3,(H,32,40)/t26-,29+/m1/s1.

What are the key properties of 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?

1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea has a molecular weight of 568.70 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea is sourced from PubChem (CID 71137705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).